REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1go4_1_B DATA FIRST_RESID 10 DATA SEQUENCE GITLRGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY GLTLLVTTDL DATA SEQUENCE ELIKYLNNVV EQLKDWLYKC SVQKLVVVIS NIESGEVLER WQFDIECDKT DATA SEQUENCE AKDDSAPREK SQKAIQDEIR SVIAQITATV TFLPLLEVSC SFDLLIYTDK DATA SEQUENCE DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY KIPVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.930 174.900 0.049 0.000 0.946 10 G CA 0.000 45.123 45.100 0.038 0.000 0.502 11 I N 2.425 123.027 120.570 0.053 0.000 2.337 11 I HA 0.331 4.502 4.170 0.002 0.000 0.291 11 I C 1.158 177.317 176.117 0.071 0.000 1.046 11 I CA -0.397 60.945 61.300 0.069 0.000 1.324 11 I CB 0.087 38.132 38.000 0.074 0.000 1.409 11 I HN 0.614 nan 8.210 nan 0.000 0.494 12 T N 3.006 117.613 114.554 0.089 0.000 2.943 12 T HA 0.376 4.727 4.350 0.002 0.000 0.284 12 T C 1.078 175.860 174.700 0.137 0.000 1.015 12 T CA -0.790 61.369 62.100 0.098 0.000 1.042 12 T CB 2.011 70.941 68.868 0.104 0.000 1.055 12 T HN 0.358 nan 8.240 nan 0.000 0.500 13 L N 1.093 122.398 121.223 0.137 0.000 1.990 13 L HA -0.057 4.284 4.340 0.002 0.000 0.213 13 L C 2.759 179.827 176.870 0.331 0.000 1.072 13 L CA 2.082 57.023 54.840 0.169 0.000 0.755 13 L CB -0.913 41.181 42.059 0.059 0.000 0.889 13 L HN 0.900 nan 8.230 nan 0.000 0.432 14 R N -0.863 119.871 120.500 0.390 0.000 2.120 14 R HA -0.107 4.234 4.340 0.002 0.000 0.234 14 R C 2.108 178.534 176.300 0.211 0.000 1.123 14 R CA 1.338 57.641 56.100 0.338 0.000 0.975 14 R CB -0.691 29.700 30.300 0.152 0.000 0.866 14 R HN 0.573 nan 8.270 nan 0.000 0.446 15 G N -0.778 108.129 108.800 0.179 0.000 2.421 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 15 G C 1.349 176.357 174.900 0.180 0.000 1.143 15 G CA 0.600 45.788 45.100 0.147 0.000 0.784 15 G HN 0.380 nan 8.290 nan 0.000 0.541 16 S N 0.647 116.486 115.700 0.231 0.000 2.368 16 S HA 0.036 4.507 4.470 0.002 0.000 0.225 16 S C 2.740 177.490 174.600 0.249 0.000 1.030 16 S CA 1.583 59.963 58.200 0.301 0.000 0.999 16 S CB -0.405 63.059 63.200 0.439 0.000 0.844 16 S HN 0.505 nan 8.310 nan 0.000 0.459 17 A N 1.067 124.018 122.820 0.218 0.000 1.877 17 A HA -0.118 4.204 4.320 0.002 0.000 0.216 17 A C 2.003 179.655 177.584 0.114 0.000 1.186 17 A CA 2.110 54.202 52.037 0.091 0.000 0.620 17 A CB -0.950 18.169 19.000 0.198 0.000 0.822 17 A HN 0.633 nan 8.150 nan 0.000 0.443 18 E N 0.281 120.561 120.200 0.134 0.000 2.072 18 E HA -0.121 4.230 4.350 0.002 0.000 0.191 18 E C 1.684 178.381 176.600 0.163 0.000 0.985 18 E CA 1.398 57.871 56.400 0.122 0.000 0.801 18 E CB -0.414 29.344 29.700 0.098 0.000 0.750 18 E HN 0.630 nan 8.360 nan 0.000 0.452 19 I N -0.342 120.339 120.570 0.184 0.000 2.179 19 I HA -0.245 3.926 4.170 0.002 0.000 0.242 19 I C 2.200 178.495 176.117 0.296 0.000 1.088 19 I CA 0.893 62.327 61.300 0.223 0.000 1.357 19 I CB -0.194 37.934 38.000 0.214 0.000 1.051 19 I HN 0.056 nan 8.210 nan 0.000 0.409 20 V N 0.963 121.059 119.914 0.302 0.000 2.343 20 V HA -0.281 3.841 4.120 0.002 0.000 0.247 20 V C 2.694 179.075 176.094 0.478 0.000 1.051 20 V CA 1.939 64.484 62.300 0.409 0.000 1.036 20 V CB -1.023 30.953 31.823 0.256 0.000 0.654 20 V HN 0.489 nan 8.190 nan 0.000 0.451 21 A N -0.297 122.722 122.820 0.331 0.000 1.902 21 A HA -0.292 4.029 4.320 0.002 0.000 0.217 21 A C 2.299 180.036 177.584 0.254 0.000 1.181 21 A CA 2.107 54.319 52.037 0.291 0.000 0.623 21 A CB -0.532 18.555 19.000 0.144 0.000 0.818 21 A HN 0.637 nan 8.150 nan 0.000 0.443 22 E N -1.202 119.144 120.200 0.242 0.000 2.077 22 E HA -0.211 4.140 4.350 0.002 0.000 0.193 22 E C 1.783 178.587 176.600 0.341 0.000 0.989 22 E CA 1.384 57.933 56.400 0.248 0.000 0.800 22 E CB -0.301 29.580 29.700 0.301 0.000 0.746 22 E HN 0.603 nan 8.360 nan 0.000 0.452 23 F N 0.537 120.618 119.950 0.219 0.000 2.095 23 F HA -0.214 4.314 4.527 0.002 0.000 0.298 23 F C 1.669 177.429 175.800 -0.066 0.000 1.104 23 F CA 1.606 59.639 58.000 0.055 0.000 1.232 23 F CB -0.611 38.278 39.000 -0.185 0.000 0.987 23 F HN 0.023 nan 8.300 nan 0.000 0.475 24 F N -0.086 119.664 119.950 -0.332 0.000 2.171 24 F HA -0.179 4.349 4.527 0.002 0.000 0.300 24 F C 2.995 178.570 175.800 -0.376 0.000 1.090 24 F CA 1.586 59.276 58.000 -0.518 0.000 1.293 24 F CB -1.037 37.849 39.000 -0.190 0.000 1.013 24 F HN 0.084 nan 8.300 nan 0.000 0.486 25 S N -0.205 115.449 115.700 -0.077 0.000 2.359 25 S HA -0.210 4.261 4.470 0.002 0.000 0.224 25 S C 1.976 176.401 174.600 -0.292 0.000 1.035 25 S CA 1.559 59.641 58.200 -0.196 0.000 1.018 25 S CB -0.523 62.505 63.200 -0.287 0.000 0.876 25 S HN 0.293 nan 8.310 nan 0.000 0.448 26 F N 1.288 121.160 119.950 -0.129 0.000 2.163 26 F HA 0.161 4.689 4.527 0.002 0.000 0.297 26 F C 2.653 178.320 175.800 -0.220 0.000 1.094 26 F CA 0.746 58.683 58.000 -0.105 0.000 1.290 26 F CB -0.906 38.117 39.000 0.039 0.000 1.017 26 F HN 0.340 nan 8.300 nan 0.000 0.483 27 G N 0.468 109.069 108.800 -0.332 0.000 2.418 27 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 27 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 27 G C 1.718 176.458 174.900 -0.267 0.000 1.158 27 G CA 1.036 45.859 45.100 -0.463 0.000 0.771 27 G HN 0.311 nan 8.290 nan 0.000 0.545 28 I N 0.705 121.136 120.570 -0.232 0.000 2.142 28 I HA -0.197 3.975 4.170 0.002 0.000 0.240 28 I C 2.671 178.709 176.117 -0.131 0.000 1.078 28 I CA 0.883 62.104 61.300 -0.131 0.000 1.343 28 I CB -0.285 37.691 38.000 -0.041 0.000 1.046 28 I HN 0.095 nan 8.210 nan 0.000 0.405 29 N N 0.755 119.415 118.700 -0.067 0.000 2.060 29 N HA -0.199 4.542 4.740 0.002 0.000 0.195 29 N C 2.029 177.536 175.510 -0.006 0.000 1.028 29 N CA 2.202 55.279 53.050 0.045 0.000 0.861 29 N CB -0.245 38.289 38.487 0.078 0.000 1.029 29 N HN 0.427 nan 8.380 nan 0.000 0.428 30 S N 0.472 116.142 115.700 -0.049 0.000 2.402 30 S HA -0.002 4.469 4.470 0.002 0.000 0.229 30 S C 2.181 176.679 174.600 -0.170 0.000 1.021 30 S CA 0.450 58.605 58.200 -0.076 0.000 0.974 30 S CB -0.459 62.721 63.200 -0.035 0.000 0.800 30 S HN 0.239 nan 8.310 nan 0.000 0.484 31 I N 1.620 122.031 120.570 -0.264 0.000 2.179 31 I HA -0.148 4.024 4.170 0.002 0.000 0.242 31 I C 2.401 178.314 176.117 -0.340 0.000 1.088 31 I CA 1.164 62.189 61.300 -0.458 0.000 1.357 31 I CB -0.377 37.239 38.000 -0.640 0.000 1.051 31 I HN 0.266 nan 8.210 nan 0.000 0.409 32 L N -0.563 120.515 121.223 -0.242 0.000 2.042 32 L HA -0.276 4.065 4.340 0.002 0.000 0.210 32 L C 2.705 179.465 176.870 -0.184 0.000 1.076 32 L CA 1.669 56.439 54.840 -0.117 0.000 0.749 32 L CB -0.926 41.209 42.059 0.128 0.000 0.893 32 L HN 0.303 nan 8.230 nan 0.000 0.432 33 Y N 1.046 120.989 120.300 -0.595 0.000 2.163 33 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 33 Y C 2.629 178.274 175.900 -0.425 0.000 1.136 33 Y CA 1.516 59.051 58.100 -0.941 0.000 1.147 33 Y CB -0.288 37.415 38.460 -1.260 0.000 0.987 33 Y HN 0.172 nan 8.280 nan 0.000 0.509 34 Q N -0.436 119.042 119.800 -0.537 0.000 2.369 34 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 34 Q C 1.483 177.275 176.000 -0.347 0.000 0.963 34 Q CA 0.610 56.125 55.803 -0.480 0.000 0.894 34 Q CB 0.079 28.698 28.738 -0.199 0.000 0.965 34 Q HN 0.307 nan 8.270 nan 0.000 0.475 35 R N -0.399 119.934 120.500 -0.278 0.000 2.334 35 R HA 0.112 4.454 4.340 0.002 0.000 0.216 35 R C 0.812 177.009 176.300 -0.171 0.000 0.905 35 R CA 0.494 56.504 56.100 -0.150 0.000 1.064 35 R CB 0.297 30.567 30.300 -0.050 0.000 1.046 35 R HN 0.358 nan 8.270 nan 0.000 0.508 36 G N 1.959 110.601 108.800 -0.263 0.000 2.225 36 G HA2 -0.239 3.722 3.960 0.002 0.000 0.267 36 G HA3 -0.239 3.722 3.960 0.002 0.000 0.267 36 G C 0.884 175.699 174.900 -0.142 0.000 1.024 36 G CA 0.271 45.254 45.100 -0.196 0.000 0.784 36 G HN 0.226 nan 8.290 nan 0.000 0.507 37 I N -1.391 119.067 120.570 -0.186 0.000 2.286 37 I HA 0.016 4.187 4.170 0.002 0.000 0.248 37 I C 1.191 176.950 176.117 -0.597 0.000 1.115 37 I CA 1.086 62.157 61.300 -0.383 0.000 1.392 37 I CB -0.969 36.752 38.000 -0.464 0.000 1.065 37 I HN 0.390 nan 8.210 nan 0.000 0.418 38 Y N -0.682 119.726 120.300 0.180 0.000 2.545 38 Y HA 0.451 5.002 4.550 0.002 0.000 0.348 38 Y C -2.189 173.869 175.900 0.264 0.000 1.002 38 Y CA -2.822 55.410 58.100 0.219 0.000 1.039 38 Y CB 0.647 39.250 38.460 0.239 0.000 1.271 38 Y HN -0.202 nan 8.280 nan 0.000 0.467 39 P HA -0.021 nan 4.420 nan 0.000 0.263 39 P C 0.345 177.872 177.300 0.378 0.000 1.175 39 P CA 0.724 63.975 63.100 0.250 0.000 0.761 39 P CB 0.757 32.566 31.700 0.181 0.000 0.794 40 S N 2.728 118.605 115.700 0.296 0.000 2.365 40 S HA -0.234 4.237 4.470 0.002 0.000 0.225 40 S C 1.563 176.407 174.600 0.406 0.000 1.039 40 S CA 1.646 60.113 58.200 0.445 0.000 1.033 40 S CB -0.693 62.702 63.200 0.326 0.000 0.887 40 S HN 0.706 nan 8.310 nan 0.000 0.447 41 E N 0.657 121.003 120.200 0.244 0.000 2.393 41 E HA -0.185 4.166 4.350 0.002 0.000 0.201 41 E C 1.426 178.103 176.600 0.129 0.000 1.025 41 E CA 1.458 57.952 56.400 0.158 0.000 0.856 41 E CB -0.506 29.255 29.700 0.102 0.000 0.771 41 E HN 0.463 nan 8.360 nan 0.000 0.526 42 T N -0.911 113.742 114.554 0.166 0.000 3.086 42 T HA 0.183 4.534 4.350 0.002 0.000 0.250 42 T C -0.287 174.274 174.700 -0.232 0.000 1.074 42 T CA -0.347 61.725 62.100 -0.046 0.000 0.988 42 T CB -0.160 68.629 68.868 -0.132 0.000 0.988 42 T HN 0.051 nan 8.240 nan 0.000 0.530 43 F N 0.734 120.721 119.950 0.062 0.000 2.557 43 F HA 0.650 5.178 4.527 0.002 0.000 0.336 43 F C 0.556 176.335 175.800 -0.036 0.000 1.058 43 F CA -0.888 57.120 58.000 0.013 0.000 0.988 43 F CB 1.907 40.918 39.000 0.018 0.000 1.275 43 F HN -0.216 nan 8.300 nan 0.000 0.488 44 T N 0.772 115.410 114.554 0.140 0.000 2.900 44 T HA 0.490 4.841 4.350 0.002 0.000 0.295 44 T C -0.671 174.038 174.700 0.016 0.000 1.044 44 T CA -0.779 61.349 62.100 0.047 0.000 0.995 44 T CB 0.869 69.749 68.868 0.019 0.000 1.072 44 T HN 0.516 nan 8.240 nan 0.000 0.473 45 R N 1.697 122.184 120.500 -0.022 0.000 2.441 45 R HA 0.613 4.954 4.340 0.002 0.000 0.284 45 R C -0.419 175.871 176.300 -0.016 0.000 1.070 45 R CA -0.582 55.491 56.100 -0.046 0.000 1.047 45 R CB 1.028 31.292 30.300 -0.060 0.000 1.016 45 R HN 0.540 nan 8.270 nan 0.000 0.477 46 V N -0.795 119.111 119.914 -0.014 0.000 3.012 46 V HA 0.367 4.488 4.120 0.002 0.000 0.307 46 V C -1.002 175.057 176.094 -0.059 0.000 1.166 46 V CA -1.219 61.078 62.300 -0.005 0.000 0.974 46 V CB 2.217 34.084 31.823 0.074 0.000 1.040 46 V HN 0.674 nan 8.190 nan 0.000 0.428 47 Q N 1.927 121.672 119.800 -0.092 0.000 2.241 47 Q HA 0.789 5.131 4.340 0.002 0.000 0.254 47 Q C -0.908 174.930 176.000 -0.269 0.000 0.917 47 Q CA -0.624 55.092 55.803 -0.145 0.000 0.919 47 Q CB 2.097 30.769 28.738 -0.110 0.000 1.237 47 Q HN 0.738 nan 8.270 nan 0.000 0.434 48 K N 0.907 121.090 120.400 -0.361 0.000 2.589 48 K HA 0.145 4.466 4.320 0.002 0.000 0.265 48 K C -1.544 174.762 176.600 -0.490 0.000 0.935 48 K CA -0.467 55.414 56.287 -0.676 0.000 0.850 48 K CB 0.639 32.373 32.500 -1.276 0.000 1.372 48 K HN 0.607 nan 8.250 nan 0.000 0.420 49 Y N 1.531 121.681 120.300 -0.251 0.000 3.978 49 Y HA -0.288 4.263 4.550 0.002 0.000 0.219 49 Y C 1.097 176.917 175.900 -0.134 0.000 1.153 49 Y CA 1.111 59.101 58.100 -0.184 0.000 1.718 49 Y CB -1.762 36.580 38.460 -0.197 0.000 1.541 49 Y HN 1.089 nan 8.280 nan 0.000 0.640 50 G N -0.279 108.491 108.800 -0.050 0.000 2.160 50 G HA2 -0.283 3.678 3.960 0.002 0.000 0.251 50 G HA3 -0.283 3.678 3.960 0.002 0.000 0.251 50 G C -0.247 174.636 174.900 -0.028 0.000 1.008 50 G CA 0.423 45.501 45.100 -0.037 0.000 0.724 50 G HN 0.484 nan 8.290 nan 0.000 0.514 51 L N -0.751 120.447 121.223 -0.042 0.000 2.333 51 L HA 0.634 4.975 4.340 0.002 0.000 0.263 51 L C 0.187 177.019 176.870 -0.064 0.000 1.014 51 L CA -1.018 53.802 54.840 -0.033 0.000 0.820 51 L CB 2.308 44.367 42.059 -0.000 0.000 1.352 51 L HN 0.041 nan 8.230 nan 0.000 0.421 52 T N 3.245 117.768 114.554 -0.052 0.000 2.727 52 T HA 0.544 4.895 4.350 0.002 0.000 0.298 52 T C -0.253 174.405 174.700 -0.070 0.000 0.942 52 T CA -0.200 61.861 62.100 -0.065 0.000 0.997 52 T CB 0.082 68.915 68.868 -0.057 0.000 0.917 52 T HN 0.201 nan 8.240 nan 0.000 0.487 53 L N 3.875 125.056 121.223 -0.071 0.000 2.342 53 L HA 0.616 4.957 4.340 0.002 0.000 0.271 53 L C -0.616 176.222 176.870 -0.054 0.000 1.008 53 L CA -1.188 53.624 54.840 -0.047 0.000 0.818 53 L CB 1.717 43.785 42.059 0.014 0.000 1.296 53 L HN 0.378 nan 8.230 nan 0.000 0.427 54 L N 3.121 124.268 121.223 -0.128 0.000 2.295 54 L HA 0.619 4.960 4.340 0.002 0.000 0.285 54 L C -0.355 176.578 176.870 0.106 0.000 1.035 54 L CA -0.620 54.133 54.840 -0.145 0.000 0.806 54 L CB 1.824 43.493 42.059 -0.650 0.000 1.214 54 L HN 0.347 nan 8.230 nan 0.000 0.426 55 V N -0.725 119.340 119.914 0.252 0.000 2.789 55 V HA 0.544 4.665 4.120 0.002 0.000 0.311 55 V C 0.039 176.289 176.094 0.260 0.000 1.073 55 V CA -0.655 61.819 62.300 0.290 0.000 0.921 55 V CB 1.533 33.419 31.823 0.106 0.000 1.009 55 V HN 0.694 nan 8.190 nan 0.000 0.426 56 T N 1.854 116.453 114.554 0.076 0.000 2.937 56 T HA 0.155 4.506 4.350 0.002 0.000 0.316 56 T C 1.042 175.585 174.700 -0.261 0.000 1.079 56 T CA 1.283 63.105 62.100 -0.463 0.000 1.131 56 T CB 0.896 69.463 68.868 -0.503 0.000 1.000 56 T HN 1.276 nan 8.240 nan 0.000 0.549 57 T N 2.194 116.565 114.554 -0.304 0.000 3.023 57 T HA 0.119 4.471 4.350 0.002 0.000 0.253 57 T C 0.475 175.069 174.700 -0.177 0.000 1.038 57 T CA -0.253 61.740 62.100 -0.178 0.000 0.962 57 T CB -0.151 68.639 68.868 -0.130 0.000 1.018 57 T HN 0.690 nan 8.240 nan 0.000 0.521 58 D N 2.011 122.263 120.400 -0.248 0.000 2.389 58 D HA -0.014 4.627 4.640 0.002 0.000 0.263 58 D C 1.158 177.369 176.300 -0.148 0.000 1.255 58 D CA -0.150 53.723 54.000 -0.211 0.000 0.914 58 D CB 0.812 41.428 40.800 -0.305 0.000 1.116 58 D HN 0.155 nan 8.370 nan 0.000 0.502 59 L N 4.397 125.556 121.223 -0.106 0.000 2.127 59 L HA -0.164 4.177 4.340 0.002 0.000 0.211 59 L C 2.283 179.117 176.870 -0.061 0.000 1.089 59 L CA 1.385 56.180 54.840 -0.075 0.000 0.757 59 L CB -0.637 41.386 42.059 -0.059 0.000 0.899 59 L HN 0.440 nan 8.230 nan 0.000 0.434 60 E N -0.770 119.389 120.200 -0.067 0.000 2.072 60 E HA -0.147 4.204 4.350 0.002 0.000 0.190 60 E C 2.103 178.696 176.600 -0.012 0.000 0.982 60 E CA 0.782 57.155 56.400 -0.044 0.000 0.803 60 E CB -0.228 29.436 29.700 -0.061 0.000 0.755 60 E HN 0.158 nan 8.360 nan 0.000 0.453 61 L N 0.452 121.649 121.223 -0.043 0.000 2.017 61 L HA -0.088 4.253 4.340 0.002 0.000 0.208 61 L C 2.166 179.071 176.870 0.058 0.000 1.073 61 L CA 1.414 56.273 54.840 0.031 0.000 0.745 61 L CB -0.618 41.385 42.059 -0.093 0.000 0.894 61 L HN 0.247 nan 8.230 nan 0.000 0.432 62 I N -0.686 119.870 120.570 -0.024 0.000 2.151 62 I HA -0.400 3.772 4.170 0.002 0.000 0.243 62 I C 2.575 178.682 176.117 -0.016 0.000 1.080 62 I CA 1.647 62.926 61.300 -0.035 0.000 1.339 62 I CB -0.412 37.551 38.000 -0.062 0.000 1.039 62 I HN 0.311 nan 8.210 nan 0.000 0.409 63 K N 0.436 120.835 120.400 -0.003 0.000 2.026 63 K HA -0.277 4.044 4.320 0.002 0.000 0.208 63 K C 2.435 179.049 176.600 0.024 0.000 1.048 63 K CA 1.844 58.132 56.287 0.001 0.000 0.929 63 K CB -0.373 32.129 32.500 0.003 0.000 0.713 63 K HN 0.233 nan 8.250 nan 0.000 0.439 64 Y N 1.648 121.921 120.300 -0.045 0.000 2.145 64 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 64 Y C 1.772 177.668 175.900 -0.007 0.000 1.145 64 Y CA 1.617 59.688 58.100 -0.049 0.000 1.148 64 Y CB -0.409 38.011 38.460 -0.067 0.000 0.981 64 Y HN 0.023 nan 8.280 nan 0.000 0.507 65 L N 0.578 121.702 121.223 -0.165 0.000 2.042 65 L HA -0.295 4.047 4.340 0.002 0.000 0.210 65 L C 2.618 179.372 176.870 -0.193 0.000 1.076 65 L CA 1.846 56.562 54.840 -0.206 0.000 0.749 65 L CB -0.815 41.230 42.059 -0.023 0.000 0.893 65 L HN 0.402 nan 8.230 nan 0.000 0.432 66 N N 0.189 118.810 118.700 -0.130 0.000 2.166 66 N HA -0.194 4.547 4.740 0.002 0.000 0.186 66 N C 1.578 177.024 175.510 -0.106 0.000 1.019 66 N CA 1.181 54.168 53.050 -0.104 0.000 0.856 66 N CB -0.046 38.395 38.487 -0.077 0.000 0.993 66 N HN 0.364 nan 8.380 nan 0.000 0.426 67 N N 0.703 119.329 118.700 -0.124 0.000 2.084 67 N HA -0.114 4.627 4.740 0.002 0.000 0.190 67 N C 1.895 177.374 175.510 -0.050 0.000 1.030 67 N CA 0.866 53.867 53.050 -0.082 0.000 0.849 67 N CB -0.407 38.031 38.487 -0.081 0.000 1.012 67 N HN 0.087 nan 8.380 nan 0.000 0.423 68 V N 0.909 120.726 119.914 -0.161 0.000 2.307 68 V HA -0.140 3.981 4.120 0.002 0.000 0.245 68 V C 2.506 178.585 176.094 -0.025 0.000 1.045 68 V CA 1.068 63.365 62.300 -0.005 0.000 1.024 68 V CB -0.499 31.213 31.823 -0.186 0.000 0.651 68 V HN 0.038 nan 8.190 nan 0.000 0.449 69 V N -0.092 119.775 119.914 -0.078 0.000 2.332 69 V HA -0.282 3.839 4.120 0.002 0.000 0.248 69 V C 2.545 178.594 176.094 -0.075 0.000 1.055 69 V CA 2.316 64.583 62.300 -0.055 0.000 1.038 69 V CB -0.598 31.198 31.823 -0.045 0.000 0.651 69 V HN 0.572 nan 8.190 nan 0.000 0.450 70 E N 0.086 120.232 120.200 -0.089 0.000 2.058 70 E HA -0.274 4.077 4.350 0.002 0.000 0.194 70 E C 2.186 178.669 176.600 -0.195 0.000 0.997 70 E CA 1.695 58.031 56.400 -0.108 0.000 0.801 70 E CB -0.305 29.341 29.700 -0.090 0.000 0.746 70 E HN 0.578 nan 8.360 nan 0.000 0.450 71 Q N -0.184 119.459 119.800 -0.262 0.000 2.119 71 Q HA -0.098 4.244 4.340 0.002 0.000 0.201 71 Q C 2.044 177.594 176.000 -0.751 0.000 0.972 71 Q CA 1.279 56.707 55.803 -0.625 0.000 0.847 71 Q CB -0.481 27.780 28.738 -0.796 0.000 0.903 71 Q HN 0.395 nan 8.270 nan 0.000 0.433 72 L N 0.609 121.605 121.223 -0.377 0.000 2.046 72 L HA -0.134 4.207 4.340 0.002 0.000 0.208 72 L C 2.155 178.985 176.870 -0.067 0.000 1.077 72 L CA 2.165 56.917 54.840 -0.147 0.000 0.747 72 L CB -0.679 41.336 42.059 -0.073 0.000 0.896 72 L HN 0.230 nan 8.230 nan 0.000 0.432 73 K N -0.483 119.872 120.400 -0.074 0.000 2.032 73 K HA -0.283 4.038 4.320 0.002 0.000 0.209 73 K C 1.962 178.570 176.600 0.013 0.000 1.048 73 K CA 2.055 58.338 56.287 -0.007 0.000 0.927 73 K CB -0.380 32.112 32.500 -0.013 0.000 0.712 73 K HN 0.545 nan 8.250 nan 0.000 0.441 74 D N -0.683 119.659 120.400 -0.097 0.000 2.116 74 D HA -0.207 4.434 4.640 0.002 0.000 0.193 74 D C 1.488 177.851 176.300 0.104 0.000 0.998 74 D CA 1.542 55.504 54.000 -0.065 0.000 0.836 74 D CB -0.005 40.638 40.800 -0.261 0.000 0.951 74 D HN 0.345 nan 8.370 nan 0.000 0.449 75 W N 0.364 121.659 121.300 -0.008 0.000 2.467 75 W HA 0.081 4.742 4.660 0.002 0.000 0.275 75 W C 2.136 178.677 176.519 0.036 0.000 1.239 75 W CA 0.110 57.448 57.345 -0.012 0.000 1.266 75 W CB -0.991 28.419 29.460 -0.083 0.000 1.112 75 W HN 0.174 nan 8.180 nan 0.000 0.576 76 L N -0.961 120.405 121.223 0.239 0.000 2.056 76 L HA -0.269 4.072 4.340 0.002 0.000 0.207 76 L C 2.474 179.503 176.870 0.265 0.000 1.078 76 L CA 1.498 56.421 54.840 0.137 0.000 0.749 76 L CB -1.088 40.923 42.059 -0.079 0.000 0.901 76 L HN -0.113 nan 8.230 nan 0.000 0.433 77 Y N 1.135 121.524 120.300 0.148 0.000 2.181 77 Y HA -0.255 4.296 4.550 0.002 0.000 0.288 77 Y C 2.274 178.269 175.900 0.158 0.000 1.146 77 Y CA 1.594 59.790 58.100 0.160 0.000 1.164 77 Y CB -0.073 38.444 38.460 0.096 0.000 0.982 77 Y HN 0.031 nan 8.280 nan 0.000 0.515 78 K N -0.915 119.575 120.400 0.149 0.000 2.459 78 K HA 0.057 4.379 4.320 0.002 0.000 0.193 78 K C 0.592 177.210 176.600 0.031 0.000 1.030 78 K CA 0.661 56.984 56.287 0.059 0.000 1.026 78 K CB -0.245 32.357 32.500 0.171 0.000 0.809 78 K HN 0.349 nan 8.250 nan 0.000 0.504 79 C N 1.486 120.843 119.300 0.095 0.000 4.432 79 C HA -0.120 4.341 4.460 0.002 0.000 0.294 79 C C 1.314 176.333 174.990 0.047 0.000 1.398 79 C CA 0.781 59.853 59.018 0.090 0.000 1.988 79 C CB -3.028 24.712 27.740 0.000 0.000 1.251 79 C HN 0.643 nan 8.230 nan 0.000 0.791 80 S N -2.553 113.174 115.700 0.043 0.000 2.568 80 S HA 0.417 4.888 4.470 0.002 0.000 0.232 80 S C 0.066 174.597 174.600 -0.115 0.000 0.975 80 S CA 0.286 58.452 58.200 -0.057 0.000 0.949 80 S CB 0.505 63.629 63.200 -0.125 0.000 0.829 80 S HN 0.924 nan 8.310 nan 0.000 0.479 81 V N 1.380 121.290 119.914 -0.007 0.000 2.547 81 V HA 0.482 4.604 4.120 0.002 0.000 0.299 81 V C -0.027 176.095 176.094 0.048 0.000 1.040 81 V CA -0.439 61.860 62.300 -0.003 0.000 0.913 81 V CB 1.872 33.761 31.823 0.110 0.000 0.992 81 V HN 0.480 nan 8.190 nan 0.000 0.449 82 Q N 4.090 123.923 119.800 0.055 0.000 2.369 82 Q HA 0.419 4.760 4.340 0.002 0.000 0.254 82 Q C -0.386 175.648 176.000 0.057 0.000 0.858 82 Q CA 0.127 55.971 55.803 0.069 0.000 0.961 82 Q CB 1.106 29.893 28.738 0.082 0.000 1.119 82 Q HN 0.669 nan 8.270 nan 0.000 0.538 83 K N 0.498 120.936 120.400 0.063 0.000 2.575 83 K HA 0.430 4.751 4.320 0.002 0.000 0.279 83 K C -2.006 174.648 176.600 0.090 0.000 0.969 83 K CA -0.811 55.484 56.287 0.013 0.000 0.868 83 K CB 2.352 34.646 32.500 -0.343 0.000 1.457 83 K HN -0.146 nan 8.250 nan 0.000 0.426 84 L N 1.958 123.267 121.223 0.143 0.000 2.409 84 L HA 0.589 4.931 4.340 0.002 0.000 0.272 84 L C -1.662 175.416 176.870 0.347 0.000 0.980 84 L CA -0.673 54.256 54.840 0.149 0.000 0.826 84 L CB 1.734 43.665 42.059 -0.213 0.000 1.268 84 L HN 0.456 nan 8.230 nan 0.000 0.407 85 V N 5.455 125.577 119.914 0.347 0.000 2.540 85 V HA 0.473 4.594 4.120 0.002 0.000 0.302 85 V C -0.173 176.177 176.094 0.427 0.000 1.035 85 V CA -0.753 61.777 62.300 0.383 0.000 0.873 85 V CB 2.169 34.181 31.823 0.314 0.000 0.992 85 V HN 0.515 nan 8.190 nan 0.000 0.428 86 V N 5.688 125.906 119.914 0.505 0.000 2.334 86 V HA 0.295 4.417 4.120 0.002 0.000 0.267 86 V C 0.022 176.398 176.094 0.469 0.000 1.040 86 V CA -0.404 62.204 62.300 0.513 0.000 0.866 86 V CB 1.418 33.547 31.823 0.511 0.000 1.019 86 V HN 0.623 nan 8.190 nan 0.000 0.468 87 V N 7.251 127.404 119.914 0.400 0.000 2.383 87 V HA 0.432 4.553 4.120 0.002 0.000 0.275 87 V C 0.091 176.376 176.094 0.318 0.000 1.036 87 V CA -0.252 62.234 62.300 0.311 0.000 0.889 87 V CB 1.381 33.337 31.823 0.220 0.000 0.985 87 V HN 0.640 nan 8.190 nan 0.000 0.459 88 I N 5.239 125.985 120.570 0.293 0.000 2.354 88 I HA 0.567 4.738 4.170 0.002 0.000 0.292 88 I C 0.200 176.418 176.117 0.168 0.000 0.989 88 I CA 0.132 61.584 61.300 0.254 0.000 1.188 88 I CB 1.844 40.003 38.000 0.266 0.000 1.342 88 I HN 0.767 nan 8.210 nan 0.000 0.457 89 S N 4.477 120.254 115.700 0.129 0.000 2.588 89 S HA 0.398 4.869 4.470 0.002 0.000 0.275 89 S C -0.760 173.876 174.600 0.059 0.000 1.130 89 S CA -1.031 57.221 58.200 0.086 0.000 0.855 89 S CB 1.877 65.119 63.200 0.071 0.000 1.116 89 S HN 0.587 nan 8.310 nan 0.000 0.472 90 N N 0.989 119.717 118.700 0.047 0.000 2.438 90 N HA 0.110 4.851 4.740 0.002 0.000 0.267 90 N C 0.928 176.453 175.510 0.025 0.000 1.222 90 N CA -0.115 52.954 53.050 0.032 0.000 0.930 90 N CB 0.001 38.506 38.487 0.030 0.000 1.083 90 N HN 0.732 nan 8.380 nan 0.000 0.476 91 I N 2.717 123.299 120.570 0.020 0.000 2.179 91 I HA -0.245 3.926 4.170 0.002 0.000 0.242 91 I C 2.048 178.171 176.117 0.010 0.000 1.088 91 I CA 0.966 62.275 61.300 0.014 0.000 1.357 91 I CB -0.025 37.984 38.000 0.015 0.000 1.051 91 I HN 0.575 nan 8.210 nan 0.000 0.409 92 E N 0.707 120.914 120.200 0.011 0.000 2.017 92 E HA -0.212 4.139 4.350 0.002 0.000 0.193 92 E C 2.344 178.949 176.600 0.009 0.000 0.997 92 E CA 2.080 58.485 56.400 0.009 0.000 0.804 92 E CB -0.302 29.404 29.700 0.010 0.000 0.757 92 E HN 0.509 nan 8.360 nan 0.000 0.448 93 S N -1.280 114.427 115.700 0.012 0.000 2.478 93 S HA 0.138 4.609 4.470 0.002 0.000 0.222 93 S C 1.658 176.266 174.600 0.014 0.000 1.008 93 S CA 1.033 59.241 58.200 0.013 0.000 0.928 93 S CB 0.581 63.791 63.200 0.016 0.000 0.781 93 S HN 0.379 nan 8.310 nan 0.000 0.518 94 G N 1.065 109.875 108.800 0.016 0.000 2.176 94 G HA2 -0.305 3.657 3.960 0.002 0.000 0.253 94 G HA3 -0.305 3.657 3.960 0.002 0.000 0.253 94 G C -0.143 174.773 174.900 0.028 0.000 0.979 94 G CA 0.276 45.387 45.100 0.018 0.000 0.641 94 G HN 0.763 nan 8.290 nan 0.000 0.530 95 E N 0.644 120.863 120.200 0.031 0.000 2.415 95 E HA 0.342 4.693 4.350 0.002 0.000 0.263 95 E C 0.407 177.039 176.600 0.053 0.000 0.995 95 E CA -0.323 56.101 56.400 0.039 0.000 0.915 95 E CB 0.558 30.281 29.700 0.037 0.000 0.951 95 E HN 0.154 nan 8.360 nan 0.000 0.449 96 V N 7.320 127.271 119.914 0.062 0.000 2.455 96 V HA 0.025 4.146 4.120 0.002 0.000 0.273 96 V C 1.055 177.201 176.094 0.086 0.000 1.045 96 V CA 0.090 62.438 62.300 0.081 0.000 0.976 96 V CB 0.955 32.830 31.823 0.087 0.000 0.993 96 V HN 0.759 nan 8.190 nan 0.000 0.475 97 L N 3.247 124.529 121.223 0.099 0.000 2.470 97 L HA 0.444 4.785 4.340 0.002 0.000 0.219 97 L C 0.814 177.759 176.870 0.126 0.000 1.071 97 L CA 0.477 55.379 54.840 0.103 0.000 0.850 97 L CB 0.422 42.537 42.059 0.094 0.000 1.040 97 L HN 0.661 nan 8.230 nan 0.000 0.475 98 E N 0.015 120.299 120.200 0.140 0.000 2.363 98 E HA 0.379 4.731 4.350 0.002 0.000 0.281 98 E C -1.116 175.569 176.600 0.141 0.000 0.953 98 E CA -0.643 55.832 56.400 0.125 0.000 0.778 98 E CB 2.143 31.947 29.700 0.173 0.000 1.220 98 E HN -0.083 nan 8.360 nan 0.000 0.431 99 R N 3.838 124.358 120.500 0.033 0.000 2.468 99 R HA 0.284 4.625 4.340 0.002 0.000 0.302 99 R C -1.674 174.620 176.300 -0.010 0.000 1.041 99 R CA -0.575 55.588 56.100 0.105 0.000 0.899 99 R CB 0.802 31.163 30.300 0.101 0.000 1.167 99 R HN 0.433 nan 8.270 nan 0.000 0.483 100 W N 3.852 125.229 121.300 0.128 0.000 2.357 100 W HA 0.256 4.917 4.660 0.002 0.000 0.317 100 W C 0.312 176.808 176.519 -0.038 0.000 1.101 100 W CA -0.232 57.138 57.345 0.041 0.000 1.380 100 W CB 0.924 30.474 29.460 0.149 0.000 1.266 100 W HN 0.317 nan 8.180 nan 0.000 0.419 101 Q N 2.923 122.689 119.800 -0.057 0.000 2.256 101 Q HA 0.496 4.837 4.340 0.002 0.000 0.257 101 Q C -1.479 174.336 176.000 -0.308 0.000 0.936 101 Q CA -0.634 55.127 55.803 -0.070 0.000 0.903 101 Q CB 0.880 29.591 28.738 -0.046 0.000 1.263 101 Q HN 0.375 nan 8.270 nan 0.000 0.440 102 F N 2.904 123.003 119.950 0.248 0.000 2.430 102 F HA 0.292 4.820 4.527 0.002 0.000 0.362 102 F C -0.460 175.454 175.800 0.190 0.000 1.103 102 F CA -0.973 57.213 58.000 0.310 0.000 1.045 102 F CB 1.327 40.710 39.000 0.639 0.000 1.276 102 F HN 0.461 nan 8.300 nan 0.000 0.444 103 D N 3.777 124.295 120.400 0.197 0.000 2.345 103 D HA 0.409 5.050 4.640 0.002 0.000 0.247 103 D C -0.067 176.326 176.300 0.155 0.000 1.108 103 D CA 0.290 54.354 54.000 0.106 0.000 0.894 103 D CB 1.487 42.305 40.800 0.030 0.000 1.203 103 D HN 0.325 nan 8.370 nan 0.000 0.430 104 I N 1.457 122.104 120.570 0.129 0.000 2.418 104 I HA 0.190 4.361 4.170 0.002 0.000 0.287 104 I C 0.053 176.226 176.117 0.094 0.000 1.008 104 I CA -0.634 60.749 61.300 0.139 0.000 1.104 104 I CB 1.758 39.871 38.000 0.188 0.000 1.264 104 I HN 0.160 nan 8.210 nan 0.000 0.438 105 E N 5.810 126.050 120.200 0.067 0.000 2.133 105 E HA 0.448 4.799 4.350 0.002 0.000 0.274 105 E C -1.476 175.150 176.600 0.044 0.000 0.930 105 E CA -0.540 55.883 56.400 0.037 0.000 0.770 105 E CB 1.256 30.956 29.700 0.000 0.000 1.104 105 E HN 0.614 nan 8.360 nan 0.000 0.403 106 C N 3.771 123.091 119.300 0.032 0.000 2.329 106 C HA 0.296 4.757 4.460 0.002 0.000 0.329 106 C C -0.193 174.730 174.990 -0.113 0.000 1.275 106 C CA -0.909 58.082 59.018 -0.045 0.000 1.726 106 C CB 0.683 28.452 27.740 0.048 0.000 2.291 106 C HN 0.705 nan 8.230 nan 0.000 0.514 107 D N 1.958 122.237 120.400 -0.202 0.000 2.422 107 D HA 0.127 4.768 4.640 0.002 0.000 0.227 107 D C 0.981 177.201 176.300 -0.133 0.000 1.190 107 D CA 0.042 53.958 54.000 -0.139 0.000 0.905 107 D CB 0.552 41.270 40.800 -0.137 0.000 1.034 107 D HN 0.494 nan 8.370 nan 0.000 0.507 108 K N 0.995 121.340 120.400 -0.091 0.000 2.360 108 K HA -0.103 4.218 4.320 0.002 0.000 0.201 108 K C 1.733 178.287 176.600 -0.077 0.000 1.046 108 K CA 1.331 57.570 56.287 -0.081 0.000 0.945 108 K CB 0.065 32.532 32.500 -0.054 0.000 0.750 108 K HN 0.467 nan 8.250 nan 0.000 0.464 109 T N -1.992 112.521 114.554 -0.068 0.000 3.088 109 T HA 0.136 4.488 4.350 0.002 0.000 0.259 109 T C 1.963 176.628 174.700 -0.058 0.000 1.122 109 T CA 0.520 62.588 62.100 -0.054 0.000 1.095 109 T CB 0.072 68.915 68.868 -0.040 0.000 0.930 109 T HN 0.118 nan 8.240 nan 0.000 0.508 110 A N 2.950 125.721 122.820 -0.080 0.000 2.070 110 A HA -0.087 4.234 4.320 0.002 0.000 0.220 110 A C 2.346 179.890 177.584 -0.067 0.000 1.159 110 A CA 1.540 53.532 52.037 -0.075 0.000 0.656 110 A CB -0.672 18.263 19.000 -0.109 0.000 0.800 110 A HN 0.824 nan 8.150 nan 0.000 0.453 111 K N -0.698 119.648 120.400 -0.090 0.000 2.211 111 K HA -0.106 4.215 4.320 0.002 0.000 0.203 111 K C -0.290 176.290 176.600 -0.034 0.000 1.050 111 K CA 1.473 57.706 56.287 -0.089 0.000 0.945 111 K CB -0.149 32.285 32.500 -0.111 0.000 0.732 111 K HN 0.223 nan 8.250 nan 0.000 0.451 112 D N 1.883 122.266 120.400 -0.028 0.000 2.722 112 D HA 0.129 4.771 4.640 0.002 0.000 0.239 112 D C -0.860 175.437 176.300 -0.005 0.000 1.249 112 D CA -0.069 53.925 54.000 -0.010 0.000 0.830 112 D CB 0.244 41.037 40.800 -0.012 0.000 1.025 112 D HN 0.168 nan 8.370 nan 0.000 0.486 113 D N -0.206 120.193 120.400 -0.001 0.000 2.304 113 D HA 0.139 4.781 4.640 0.002 0.000 0.250 113 D C 0.751 177.059 176.300 0.014 0.000 1.107 113 D CA -0.024 53.979 54.000 0.005 0.000 0.885 113 D CB 1.425 42.229 40.800 0.006 0.000 1.192 113 D HN -0.205 nan 8.370 nan 0.000 0.436 114 S N 0.235 115.942 115.700 0.011 0.000 2.614 114 S HA 0.522 4.994 4.470 0.002 0.000 0.230 114 S C 0.042 174.652 174.600 0.016 0.000 0.952 114 S CA -0.307 57.901 58.200 0.014 0.000 0.949 114 S CB 0.087 63.292 63.200 0.010 0.000 0.786 114 S HN 0.615 nan 8.310 nan 0.000 0.478 115 A N 1.442 124.273 122.820 0.018 0.000 2.602 115 A HA 0.518 4.839 4.320 0.002 0.000 0.301 115 A C -3.256 174.342 177.584 0.023 0.000 0.972 115 A CA -1.253 50.796 52.037 0.021 0.000 0.704 115 A CB -0.288 18.722 19.000 0.016 0.000 1.264 115 A HN 0.081 nan 8.150 nan 0.000 0.410 116 P HA 0.256 nan 4.420 nan 0.000 0.267 116 P C -0.215 177.101 177.300 0.027 0.000 1.201 116 P CA 0.208 63.329 63.100 0.034 0.000 0.775 116 P CB 0.374 32.096 31.700 0.037 0.000 0.854 117 R N 1.403 121.920 120.500 0.029 0.000 2.528 117 R HA 0.242 4.583 4.340 0.002 0.000 0.271 117 R C 0.064 176.379 176.300 0.026 0.000 1.056 117 R CA -0.551 55.563 56.100 0.023 0.000 1.117 117 R CB 0.646 30.957 30.300 0.019 0.000 1.085 117 R HN 0.493 nan 8.270 nan 0.000 0.530 118 E N 2.315 122.527 120.200 0.021 0.000 2.052 118 E HA 0.118 4.469 4.350 0.002 0.000 0.283 118 E C -0.415 176.199 176.600 0.024 0.000 1.071 118 E CA 0.017 56.430 56.400 0.021 0.000 0.851 118 E CB 0.732 30.442 29.700 0.016 0.000 1.066 118 E HN 0.051 nan 8.360 nan 0.000 0.396 119 K N 2.126 122.544 120.400 0.030 0.000 2.579 119 K HA 0.104 4.425 4.320 0.002 0.000 0.257 119 K C -0.926 175.695 176.600 0.035 0.000 0.950 119 K CA -0.442 55.864 56.287 0.033 0.000 0.862 119 K CB 1.692 34.218 32.500 0.042 0.000 1.317 119 K HN 0.576 nan 8.250 nan 0.000 0.436 120 S N 2.750 118.467 115.700 0.029 0.000 2.576 120 S HA 0.115 4.587 4.470 0.002 0.000 0.276 120 S C 1.098 175.717 174.600 0.032 0.000 1.339 120 S CA -0.316 57.901 58.200 0.027 0.000 1.039 120 S CB 1.213 64.425 63.200 0.020 0.000 0.902 120 S HN 0.515 nan 8.310 nan 0.000 0.516 121 Q N 1.383 121.202 119.800 0.033 0.000 2.170 121 Q HA -0.119 4.222 4.340 0.002 0.000 0.203 121 Q C 1.796 177.813 176.000 0.029 0.000 0.976 121 Q CA 1.605 57.430 55.803 0.037 0.000 0.858 121 Q CB -0.467 28.291 28.738 0.034 0.000 0.907 121 Q HN 0.853 nan 8.270 nan 0.000 0.433 122 K N 0.692 121.104 120.400 0.020 0.000 2.167 122 K HA 0.049 4.370 4.320 0.002 0.000 0.203 122 K C 1.839 178.444 176.600 0.009 0.000 1.052 122 K CA 1.002 57.297 56.287 0.013 0.000 0.956 122 K CB -0.254 32.250 32.500 0.008 0.000 0.735 122 K HN 0.113 nan 8.250 nan 0.000 0.451 123 A N 0.785 123.613 122.820 0.012 0.000 1.902 123 A HA -0.095 4.226 4.320 0.002 0.000 0.217 123 A C 2.136 179.721 177.584 0.001 0.000 1.181 123 A CA 1.633 53.675 52.037 0.010 0.000 0.623 123 A CB -0.641 18.370 19.000 0.018 0.000 0.818 123 A HN 0.320 nan 8.150 nan 0.000 0.443 124 I N -0.719 119.856 120.570 0.008 0.000 2.252 124 I HA -0.288 3.883 4.170 0.002 0.000 0.245 124 I C 2.693 178.740 176.117 -0.117 0.000 1.102 124 I CA 1.401 62.693 61.300 -0.014 0.000 1.385 124 I CB -0.547 37.475 38.000 0.037 0.000 1.064 124 I HN 0.421 nan 8.210 nan 0.000 0.414 125 Q N 0.512 120.284 119.800 -0.046 0.000 2.226 125 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 125 Q C 1.632 177.593 176.000 -0.064 0.000 0.975 125 Q CA 1.266 57.065 55.803 -0.008 0.000 0.866 125 Q CB -0.047 28.753 28.738 0.104 0.000 0.915 125 Q HN 0.531 nan 8.270 nan 0.000 0.440 126 D N 0.506 120.874 120.400 -0.053 0.000 2.149 126 D HA -0.112 4.529 4.640 0.002 0.000 0.201 126 D C 1.508 177.757 176.300 -0.086 0.000 0.972 126 D CA 0.892 54.863 54.000 -0.048 0.000 0.835 126 D CB 0.106 40.894 40.800 -0.021 0.000 0.966 126 D HN 0.337 nan 8.370 nan 0.000 0.476 127 E N 0.570 120.709 120.200 -0.101 0.000 2.072 127 E HA -0.092 4.259 4.350 0.002 0.000 0.191 127 E C 2.360 178.825 176.600 -0.226 0.000 0.985 127 E CA 0.388 56.734 56.400 -0.089 0.000 0.801 127 E CB 0.085 29.784 29.700 -0.002 0.000 0.750 127 E HN 0.284 nan 8.360 nan 0.000 0.452 128 I N 0.848 121.117 120.570 -0.503 0.000 2.226 128 I HA -0.283 3.889 4.170 0.002 0.000 0.245 128 I C 2.753 178.579 176.117 -0.485 0.000 1.100 128 I CA 0.992 61.790 61.300 -0.837 0.000 1.374 128 I CB -0.242 36.979 38.000 -1.299 0.000 1.057 128 I HN 0.051 nan 8.210 nan 0.000 0.413 129 R N 0.759 121.066 120.500 -0.323 0.000 2.096 129 R HA -0.198 4.143 4.340 0.002 0.000 0.240 129 R C 2.340 178.597 176.300 -0.071 0.000 1.139 129 R CA 2.157 58.178 56.100 -0.130 0.000 0.952 129 R CB -0.195 30.083 30.300 -0.037 0.000 0.854 129 R HN 0.178 nan 8.270 nan 0.000 0.436 130 S N -0.281 115.381 115.700 -0.064 0.000 2.402 130 S HA -0.068 4.403 4.470 0.002 0.000 0.229 130 S C 1.809 176.423 174.600 0.023 0.000 1.021 130 S CA 1.114 59.308 58.200 -0.010 0.000 0.974 130 S CB 0.051 63.249 63.200 -0.003 0.000 0.800 130 S HN 0.189 nan 8.310 nan 0.000 0.484 131 V N 1.914 121.832 119.914 0.007 0.000 2.358 131 V HA -0.118 4.004 4.120 0.002 0.000 0.246 131 V C 1.989 178.179 176.094 0.160 0.000 1.047 131 V CA 1.444 63.807 62.300 0.105 0.000 1.035 131 V CB -0.506 31.385 31.823 0.112 0.000 0.658 131 V HN 0.472 nan 8.190 nan 0.000 0.452 132 I N 0.375 121.010 120.570 0.108 0.000 2.315 132 I HA -0.172 3.999 4.170 0.002 0.000 0.248 132 I C 2.597 178.767 176.117 0.088 0.000 1.117 132 I CA 1.375 62.743 61.300 0.113 0.000 1.404 132 I CB -0.554 37.484 38.000 0.063 0.000 1.071 132 I HN 0.284 nan 8.210 nan 0.000 0.419 133 A N 0.056 122.915 122.820 0.064 0.000 1.969 133 A HA -0.233 4.088 4.320 0.002 0.000 0.218 133 A C 2.221 179.858 177.584 0.090 0.000 1.169 133 A CA 1.389 53.464 52.037 0.063 0.000 0.635 133 A CB -0.436 18.591 19.000 0.045 0.000 0.810 133 A HN 0.354 nan 8.150 nan 0.000 0.445 134 Q N 0.221 120.085 119.800 0.106 0.000 2.079 134 Q HA -0.063 4.279 4.340 0.002 0.000 0.200 134 Q C 1.737 177.842 176.000 0.175 0.000 0.974 134 Q CA 1.633 57.513 55.803 0.129 0.000 0.840 134 Q CB -0.450 28.364 28.738 0.126 0.000 0.898 134 Q HN 0.701 nan 8.270 nan 0.000 0.430 135 I N -0.412 120.276 120.570 0.196 0.000 2.127 135 I HA -0.334 3.837 4.170 0.002 0.000 0.241 135 I C 1.984 178.205 176.117 0.173 0.000 1.075 135 I CA 1.699 63.143 61.300 0.240 0.000 1.334 135 I CB -0.589 37.510 38.000 0.165 0.000 1.040 135 I HN 0.231 nan 8.210 nan 0.000 0.405 136 T N 0.810 115.427 114.554 0.106 0.000 2.720 136 T HA -0.203 4.148 4.350 0.002 0.000 0.268 136 T C 1.915 176.674 174.700 0.099 0.000 1.037 136 T CA 1.594 63.740 62.100 0.077 0.000 1.144 136 T CB -0.336 68.567 68.868 0.059 0.000 0.864 136 T HN 0.508 nan 8.240 nan 0.000 0.444 137 A N 0.715 123.612 122.820 0.128 0.000 2.119 137 A HA -0.027 4.294 4.320 0.002 0.000 0.217 137 A C 2.449 180.190 177.584 0.261 0.000 1.153 137 A CA 1.516 53.652 52.037 0.164 0.000 0.692 137 A CB -0.750 18.347 19.000 0.162 0.000 0.799 137 A HN 0.459 nan 8.150 nan 0.000 0.458 138 T N -0.748 113.958 114.554 0.254 0.000 2.937 138 T HA -0.042 4.309 4.350 0.002 0.000 0.260 138 T C 1.842 176.702 174.700 0.267 0.000 1.051 138 T CA 1.178 63.464 62.100 0.309 0.000 1.141 138 T CB -0.209 68.830 68.868 0.286 0.000 0.879 138 T HN 0.139 nan 8.240 nan 0.000 0.459 139 V N 2.064 122.097 119.914 0.198 0.000 2.380 139 V HA -0.231 3.890 4.120 0.002 0.000 0.251 139 V C 2.733 178.808 176.094 -0.032 0.000 1.063 139 V CA 1.989 64.352 62.300 0.105 0.000 1.055 139 V CB -1.227 30.630 31.823 0.057 0.000 0.657 139 V HN 0.536 nan 8.190 nan 0.000 0.455 140 T N 0.232 114.707 114.554 -0.130 0.000 2.737 140 T HA -0.202 4.149 4.350 0.002 0.000 0.269 140 T C 1.270 175.649 174.700 -0.535 0.000 1.040 140 T CA 1.931 63.785 62.100 -0.410 0.000 1.142 140 T CB -0.371 68.085 68.868 -0.687 0.000 0.861 140 T HN 0.545 nan 8.240 nan 0.000 0.456 141 F N 0.309 120.241 119.950 -0.030 0.000 2.727 141 F HA 0.403 4.931 4.527 0.002 0.000 0.302 141 F C 0.684 176.409 175.800 -0.125 0.000 1.097 141 F CA -0.388 57.581 58.000 -0.050 0.000 1.330 141 F CB -0.274 38.711 39.000 -0.024 0.000 1.084 141 F HN 0.021 nan 8.300 nan 0.000 0.578 142 L N 1.304 122.486 121.223 -0.069 0.000 2.399 142 L HA 0.348 4.689 4.340 0.002 0.000 0.266 142 L C -1.963 174.798 176.870 -0.182 0.000 1.114 142 L CA -2.029 52.649 54.840 -0.269 0.000 0.804 142 L CB 0.312 42.215 42.059 -0.260 0.000 1.146 142 L HN -0.211 nan 8.230 nan 0.000 0.451 143 P HA 0.085 nan 4.420 nan 0.000 0.268 143 P C -0.403 176.865 177.300 -0.053 0.000 1.205 143 P CA -0.172 62.888 63.100 -0.067 0.000 0.771 143 P CB 0.484 32.184 31.700 -0.000 0.000 0.858 144 L N 2.813 124.017 121.223 -0.031 0.000 2.461 144 L HA 0.104 4.445 4.340 0.002 0.000 0.272 144 L C 0.377 177.240 176.870 -0.013 0.000 1.197 144 L CA -0.142 54.681 54.840 -0.029 0.000 0.836 144 L CB 0.125 42.168 42.059 -0.027 0.000 1.105 144 L HN 0.228 nan 8.230 nan 0.000 0.477 145 L N 3.829 125.043 121.223 -0.015 0.000 2.260 145 L HA 0.170 4.511 4.340 0.002 0.000 0.289 145 L C 0.945 177.810 176.870 -0.008 0.000 1.057 145 L CA -0.140 54.699 54.840 -0.002 0.000 0.811 145 L CB 0.756 42.813 42.059 -0.003 0.000 1.184 145 L HN 0.685 nan 8.230 nan 0.000 0.429 146 E N 3.170 123.370 120.200 0.001 0.000 2.501 146 E HA 0.151 4.502 4.350 0.002 0.000 0.200 146 E C -0.070 176.531 176.600 0.003 0.000 1.016 146 E CA -0.021 56.380 56.400 0.000 0.000 0.921 146 E CB 0.590 30.293 29.700 0.004 0.000 1.034 146 E HN 0.411 nan 8.360 nan 0.000 0.468 147 V N -2.399 117.517 119.914 0.003 0.000 3.102 147 V HA 0.529 4.650 4.120 0.002 0.000 0.312 147 V C -0.119 175.974 176.094 -0.001 0.000 1.135 147 V CA -1.246 61.057 62.300 0.005 0.000 1.022 147 V CB 1.785 33.615 31.823 0.012 0.000 1.056 147 V HN 0.052 nan 8.190 nan 0.000 0.436 148 S N 0.862 116.562 115.700 0.000 0.000 2.510 148 S HA 0.472 4.943 4.470 0.002 0.000 0.279 148 S C -0.127 174.469 174.600 -0.007 0.000 1.284 148 S CA -0.164 58.032 58.200 -0.006 0.000 1.059 148 S CB -0.715 62.488 63.200 0.005 0.000 0.901 148 S HN 0.997 nan 8.310 nan 0.000 0.491 149 C N 3.213 122.494 119.300 -0.031 0.000 2.913 149 C HA 0.905 5.366 4.460 0.002 0.000 0.322 149 C C 0.499 175.473 174.990 -0.026 0.000 1.292 149 C CA -0.701 58.308 59.018 -0.015 0.000 1.649 149 C CB 1.609 29.346 27.740 -0.004 0.000 2.139 149 C HN 0.898 nan 8.230 nan 0.000 0.475 150 S N -0.629 115.098 115.700 0.046 0.000 2.811 150 S HA 0.958 5.430 4.470 0.002 0.000 0.311 150 S C -1.412 173.334 174.600 0.244 0.000 1.152 150 S CA -0.459 57.816 58.200 0.125 0.000 0.864 150 S CB 1.326 64.569 63.200 0.072 0.000 1.226 150 S HN 0.834 nan 8.310 nan 0.000 0.541 151 F N 0.409 120.409 119.950 0.084 0.000 2.643 151 F HA 0.881 5.410 4.527 0.002 0.000 0.314 151 F C -1.212 174.642 175.800 0.091 0.000 1.096 151 F CA -0.820 57.249 58.000 0.116 0.000 0.953 151 F CB 1.428 40.533 39.000 0.176 0.000 1.345 151 F HN 0.518 nan 8.300 nan 0.000 0.468 152 D N 1.046 121.449 120.400 0.005 0.000 2.661 152 D HA 0.516 5.157 4.640 0.002 0.000 0.228 152 D C -1.753 174.686 176.300 0.231 0.000 1.183 152 D CA -0.393 53.544 54.000 -0.105 0.000 0.844 152 D CB 2.522 43.286 40.800 -0.060 0.000 1.555 152 D HN 0.764 nan 8.370 nan 0.000 0.453 153 L N 2.608 124.000 121.223 0.283 0.000 2.280 153 L HA 0.469 4.810 4.340 0.002 0.000 0.287 153 L C -0.411 176.643 176.870 0.307 0.000 1.023 153 L CA -0.721 54.335 54.840 0.360 0.000 0.819 153 L CB 1.047 43.330 42.059 0.374 0.000 1.212 153 L HN 0.241 nan 8.230 nan 0.000 0.420 154 L N 4.621 126.034 121.223 0.317 0.000 2.309 154 L HA 0.559 4.900 4.340 0.002 0.000 0.282 154 L C -0.426 176.673 176.870 0.382 0.000 1.036 154 L CA -0.721 54.312 54.840 0.321 0.000 0.806 154 L CB 2.014 44.249 42.059 0.293 0.000 1.220 154 L HN 0.422 nan 8.230 nan 0.000 0.429 155 I N 2.507 123.313 120.570 0.393 0.000 2.418 155 I HA 0.285 4.456 4.170 0.002 0.000 0.287 155 I C -0.508 175.789 176.117 0.299 0.000 1.008 155 I CA -0.601 60.905 61.300 0.344 0.000 1.104 155 I CB 1.376 39.584 38.000 0.347 0.000 1.264 155 I HN 0.377 nan 8.210 nan 0.000 0.438 156 Y N 4.508 124.829 120.300 0.034 0.000 2.319 156 Y HA 0.451 5.002 4.550 0.002 0.000 0.328 156 Y C 1.207 177.046 175.900 -0.102 0.000 1.133 156 Y CA -0.437 57.654 58.100 -0.015 0.000 1.265 156 Y CB 1.252 39.725 38.460 0.023 0.000 1.218 156 Y HN 0.634 nan 8.280 nan 0.000 0.508 157 T N -1.008 113.519 114.554 -0.046 0.000 2.838 157 T HA 0.405 4.756 4.350 0.002 0.000 0.292 157 T C -0.875 173.743 174.700 -0.138 0.000 1.113 157 T CA -1.285 60.698 62.100 -0.195 0.000 1.008 157 T CB 1.509 70.078 68.868 -0.497 0.000 1.259 157 T HN 0.305 nan 8.240 nan 0.000 0.520 158 D N 1.174 121.479 120.400 -0.158 0.000 2.443 158 D HA 0.109 4.750 4.640 0.002 0.000 0.239 158 D C 1.038 177.267 176.300 -0.118 0.000 1.136 158 D CA -0.068 53.869 54.000 -0.105 0.000 0.879 158 D CB 1.316 42.056 40.800 -0.100 0.000 1.195 158 D HN 0.708 nan 8.370 nan 0.000 0.443 159 K N 1.319 121.672 120.400 -0.079 0.000 2.281 159 K HA -0.144 4.177 4.320 0.002 0.000 0.203 159 K C 0.435 176.990 176.600 -0.075 0.000 1.046 159 K CA 1.144 57.386 56.287 -0.074 0.000 0.938 159 K CB 0.259 32.730 32.500 -0.048 0.000 0.737 159 K HN 0.377 nan 8.250 nan 0.000 0.458 160 D N 0.670 121.026 120.400 -0.073 0.000 2.339 160 D HA -0.049 4.592 4.640 0.002 0.000 0.217 160 D C 0.200 176.457 176.300 -0.072 0.000 1.050 160 D CA -0.086 53.878 54.000 -0.060 0.000 0.856 160 D CB 0.122 40.896 40.800 -0.043 0.000 0.922 160 D HN 0.125 nan 8.370 nan 0.000 0.518 161 L N 2.108 123.258 121.223 -0.121 0.000 2.499 161 L HA -0.009 4.332 4.340 0.002 0.000 0.273 161 L C -0.180 176.631 176.870 -0.097 0.000 1.195 161 L CA -0.021 54.726 54.840 -0.154 0.000 0.882 161 L CB 0.885 42.746 42.059 -0.330 0.000 1.133 161 L HN -0.287 nan 8.230 nan 0.000 0.483 162 V N 6.310 126.201 119.914 -0.037 0.000 2.572 162 V HA 0.108 4.229 4.120 0.002 0.000 0.291 162 V C 0.238 176.351 176.094 0.031 0.000 1.039 162 V CA -0.534 61.770 62.300 0.007 0.000 1.055 162 V CB 1.046 32.889 31.823 0.033 0.000 0.969 162 V HN 0.552 nan 8.190 nan 0.000 0.482 163 V N 7.655 127.596 119.914 0.046 0.000 2.432 163 V HA 0.242 4.363 4.120 0.002 0.000 0.271 163 V C -1.657 174.522 176.094 0.140 0.000 1.046 163 V CA -1.372 60.987 62.300 0.098 0.000 0.945 163 V CB 0.811 32.698 31.823 0.107 0.000 0.992 163 V HN 0.800 nan 8.190 nan 0.000 0.471 164 P HA 0.083 nan 4.420 nan 0.000 0.269 164 P C 0.187 177.637 177.300 0.250 0.000 1.217 164 P CA -0.148 63.053 63.100 0.168 0.000 0.783 164 P CB 0.431 32.169 31.700 0.063 0.000 0.898 165 E N 1.952 122.265 120.200 0.187 0.000 2.436 165 E HA -0.070 4.282 4.350 0.002 0.000 0.262 165 E C 0.563 177.321 176.600 0.264 0.000 1.063 165 E CA 0.473 56.977 56.400 0.174 0.000 0.944 165 E CB 0.173 29.939 29.700 0.110 0.000 0.950 165 E HN 0.384 nan 8.360 nan 0.000 0.444 166 K N -0.289 120.216 120.400 0.175 0.000 3.512 166 K HA -0.215 4.106 4.320 0.002 0.000 0.309 166 K C -0.599 175.968 176.600 -0.056 0.000 1.350 166 K CA 0.975 57.302 56.287 0.067 0.000 0.960 166 K CB -1.359 31.168 32.500 0.045 0.000 1.290 166 K HN 0.441 nan 8.250 nan 0.000 0.454 167 W N 1.422 122.764 121.300 0.070 0.000 2.864 167 W HA 0.470 5.131 4.660 0.002 0.000 0.343 167 W C -0.067 176.495 176.519 0.072 0.000 1.109 167 W CA -0.483 56.921 57.345 0.097 0.000 1.192 167 W CB 1.312 30.873 29.460 0.168 0.000 1.426 167 W HN 0.142 nan 8.180 nan 0.000 0.529 168 E N -0.470 119.904 120.200 0.291 0.000 2.423 168 E HA 0.360 4.711 4.350 0.002 0.000 0.280 168 E C -1.155 175.530 176.600 0.142 0.000 1.030 168 E CA -1.018 55.480 56.400 0.163 0.000 0.812 168 E CB 1.585 31.334 29.700 0.082 0.000 1.313 168 E HN 0.400 nan 8.360 nan 0.000 0.456 169 E N 0.530 120.776 120.200 0.076 0.000 2.404 169 E HA 0.254 4.605 4.350 0.002 0.000 0.261 169 E C -0.718 175.891 176.600 0.015 0.000 1.074 169 E CA 0.042 56.461 56.400 0.032 0.000 0.917 169 E CB 1.476 31.173 29.700 -0.005 0.000 0.965 169 E HN 0.406 nan 8.360 nan 0.000 0.433 170 S N 0.524 116.216 115.700 -0.014 0.000 2.632 170 S HA 0.652 5.123 4.470 0.002 0.000 0.289 170 S C -0.263 174.281 174.600 -0.093 0.000 1.115 170 S CA -0.432 57.748 58.200 -0.034 0.000 0.889 170 S CB 1.615 64.812 63.200 -0.004 0.000 1.116 170 S HN 0.540 nan 8.310 nan 0.000 0.486 171 G N 1.365 110.102 108.800 -0.105 0.000 2.580 171 G HA2 0.487 4.448 3.960 0.002 0.000 0.278 171 G HA3 0.487 4.448 3.960 0.002 0.000 0.278 171 G C -1.641 173.112 174.900 -0.245 0.000 1.212 171 G CA -1.295 43.702 45.100 -0.172 0.000 0.939 171 G HN 0.598 nan 8.290 nan 0.000 0.513 172 P HA -0.045 nan 4.420 nan 0.000 0.233 172 P C 0.030 177.117 177.300 -0.354 0.000 1.167 172 P CA 0.368 63.162 63.100 -0.510 0.000 0.770 172 P CB 0.329 31.417 31.700 -1.020 0.000 0.837 173 Q N -1.158 118.463 119.800 -0.298 0.000 2.460 173 Q HA -0.161 4.180 4.340 0.002 0.000 0.311 173 Q C -0.427 175.571 176.000 -0.003 0.000 1.396 173 Q CA 0.653 56.398 55.803 -0.098 0.000 0.838 173 Q CB -2.716 26.026 28.738 0.006 0.000 1.140 173 Q HN 0.426 nan 8.270 nan 0.000 0.415 174 F N -0.014 119.976 119.950 0.065 0.000 2.496 174 F HA 0.204 4.732 4.527 0.000 0.000 0.344 174 F C 1.595 177.417 175.800 0.037 0.000 1.155 174 F CA -0.364 57.670 58.000 0.056 0.000 1.302 174 F CB 0.582 39.606 39.000 0.040 0.000 1.159 174 F HN 0.086 nan 8.300 nan 0.000 0.595 175 I N 2.127 122.844 120.570 0.245 0.000 2.405 175 I HA 0.079 4.250 4.170 0.002 0.000 0.280 175 I C 0.868 177.023 176.117 0.064 0.000 1.027 175 I CA -0.168 61.203 61.300 0.119 0.000 1.161 175 I CB 1.572 39.613 38.000 0.067 0.000 1.300 175 I HN 0.766 nan 8.210 nan 0.000 0.463 176 T N 1.068 115.650 114.554 0.047 0.000 2.978 176 T HA -0.060 4.291 4.350 0.002 0.000 0.262 176 T C 0.835 175.509 174.700 -0.044 0.000 1.063 176 T CA 0.396 62.481 62.100 -0.026 0.000 1.140 176 T CB -0.516 68.336 68.868 -0.027 0.000 0.886 176 T HN 0.673 nan 8.240 nan 0.000 0.470 177 N N 2.502 121.187 118.700 -0.025 0.000 3.245 177 N HA 0.304 5.045 4.740 0.002 0.000 0.296 177 N C -0.228 175.240 175.510 -0.070 0.000 1.254 177 N CA -0.514 52.511 53.050 -0.041 0.000 1.190 177 N CB 0.263 38.739 38.487 -0.018 0.000 1.460 177 N HN 0.465 nan 8.380 nan 0.000 0.538 178 S N -0.270 115.362 115.700 -0.113 0.000 2.671 178 S HA 0.477 4.948 4.470 0.002 0.000 0.299 178 S C -0.689 173.734 174.600 -0.295 0.000 1.116 178 S CA -1.016 57.063 58.200 -0.202 0.000 0.912 178 S CB 2.047 65.143 63.200 -0.173 0.000 1.130 178 S HN 0.204 nan 8.310 nan 0.000 0.501 179 E N 0.503 120.375 120.200 -0.547 0.000 2.235 179 E HA 0.657 5.008 4.350 0.002 0.000 0.265 179 E C -1.089 175.184 176.600 -0.545 0.000 0.940 179 E CA -0.578 55.471 56.400 -0.584 0.000 0.819 179 E CB 1.852 30.988 29.700 -0.941 0.000 1.206 179 E HN 0.711 nan 8.360 nan 0.000 0.409 180 E N -0.212 119.808 120.200 -0.300 0.000 2.367 180 E HA 0.561 4.913 4.350 0.002 0.000 0.273 180 E C -1.296 175.251 176.600 -0.088 0.000 0.903 180 E CA -0.832 55.461 56.400 -0.179 0.000 0.764 180 E CB 2.275 31.893 29.700 -0.136 0.000 1.252 180 E HN 0.095 nan 8.360 nan 0.000 0.446 181 V N 0.872 120.753 119.914 -0.056 0.000 2.612 181 V HA 0.458 4.580 4.120 0.002 0.000 0.301 181 V C -0.571 175.496 176.094 -0.044 0.000 1.059 181 V CA -0.936 61.346 62.300 -0.030 0.000 0.886 181 V CB 1.708 33.537 31.823 0.010 0.000 1.007 181 V HN 0.573 nan 8.190 nan 0.000 0.426 182 R N 4.178 124.657 120.500 -0.035 0.000 2.298 182 R HA 0.680 5.021 4.340 0.002 0.000 0.310 182 R C -0.836 175.461 176.300 -0.005 0.000 1.068 182 R CA -0.223 55.861 56.100 -0.028 0.000 0.957 182 R CB 0.664 30.948 30.300 -0.026 0.000 1.003 182 R HN 0.760 nan 8.270 nan 0.000 0.454 183 L N 2.372 123.602 121.223 0.012 0.000 2.836 183 L HA 0.575 4.916 4.340 0.002 0.000 0.216 183 L C 0.368 177.271 176.870 0.054 0.000 1.861 183 L CA -1.298 53.572 54.840 0.050 0.000 2.145 183 L CB 0.105 42.224 42.059 0.100 0.000 2.671 183 L HN 0.483 nan 8.230 nan 0.000 0.594 184 R N -0.081 120.471 120.500 0.086 0.000 2.543 184 R HA 0.407 4.748 4.340 0.002 0.000 0.268 184 R C -0.640 175.715 176.300 0.092 0.000 1.067 184 R CA -0.090 56.059 56.100 0.082 0.000 1.142 184 R CB 1.282 31.639 30.300 0.095 0.000 1.110 184 R HN 0.685 nan 8.270 nan 0.000 0.549 185 S N 0.836 116.578 115.700 0.069 0.000 2.667 185 S HA 0.818 5.289 4.470 0.002 0.000 0.292 185 S C -1.087 173.568 174.600 0.092 0.000 1.126 185 S CA -0.852 57.374 58.200 0.044 0.000 0.881 185 S CB 1.432 64.624 63.200 -0.013 0.000 1.132 185 S HN 0.493 nan 8.310 nan 0.000 0.492 186 F N -1.343 118.532 119.950 -0.125 0.000 2.645 186 F HA 0.876 5.404 4.527 0.002 0.000 0.310 186 F C -0.812 174.926 175.800 -0.104 0.000 1.102 186 F CA -0.555 57.357 58.000 -0.145 0.000 0.952 186 F CB 1.570 40.417 39.000 -0.255 0.000 1.326 186 F HN 0.804 nan 8.300 nan 0.000 0.456 187 T N -0.141 114.471 114.554 0.098 0.000 2.923 187 T HA 0.440 4.791 4.350 0.002 0.000 0.311 187 T C 0.063 174.846 174.700 0.139 0.000 1.183 187 T CA 0.133 62.231 62.100 -0.003 0.000 1.020 187 T CB 1.553 70.406 68.868 -0.024 0.000 1.165 187 T HN 1.139 nan 8.240 nan 0.000 0.482 188 T N -0.424 114.202 114.554 0.120 0.000 3.092 188 T HA 0.218 4.569 4.350 0.002 0.000 0.258 188 T C 1.299 176.045 174.700 0.077 0.000 1.031 188 T CA 1.045 63.231 62.100 0.143 0.000 0.925 188 T CB -0.590 68.397 68.868 0.200 0.000 1.036 188 T HN 1.603 nan 8.240 nan 0.000 0.544 189 T N -0.767 113.809 114.554 0.038 0.000 6.424 189 T HA -0.233 4.118 4.350 0.002 0.000 0.279 189 T C 0.768 175.451 174.700 -0.028 0.000 2.176 189 T CA 1.208 63.312 62.100 0.005 0.000 3.628 189 T CB -2.470 66.406 68.868 0.014 0.000 1.165 189 T HN 0.557 nan 8.240 nan 0.000 1.080 190 I N -0.519 120.028 120.570 -0.039 0.000 4.197 190 I HA 0.355 4.526 4.170 0.002 0.000 0.307 190 I C 0.675 176.585 176.117 -0.345 0.000 1.236 190 I CA -0.323 60.877 61.300 -0.167 0.000 1.321 190 I CB 0.510 38.420 38.000 -0.150 0.000 1.309 190 I HN 0.297 nan 8.210 nan 0.000 0.450 191 H N 1.048 120.118 119.070 -0.000 0.000 2.529 191 H HA 0.456 5.013 4.556 0.002 0.000 0.348 191 H C -0.748 174.506 175.328 -0.124 0.000 1.079 191 H CA -0.652 55.378 56.048 -0.030 0.000 1.198 191 H CB 1.755 31.526 29.762 0.016 0.000 1.521 191 H HN -0.147 nan 8.280 nan 0.000 0.514 192 K N 3.033 123.405 120.400 -0.048 0.000 2.292 192 K HA 0.569 4.890 4.320 0.002 0.000 0.257 192 K C -1.512 174.947 176.600 -0.235 0.000 0.940 192 K CA -0.718 55.456 56.287 -0.189 0.000 0.811 192 K CB 1.297 33.733 32.500 -0.106 0.000 1.120 192 K HN 0.353 nan 8.250 nan 0.000 0.428 193 V N 4.382 123.991 119.914 -0.508 0.000 2.448 193 V HA 0.357 4.478 4.120 0.002 0.000 0.295 193 V C -0.815 175.172 176.094 -0.178 0.000 1.025 193 V CA -1.061 61.037 62.300 -0.337 0.000 0.859 193 V CB 1.631 33.060 31.823 -0.658 0.000 0.988 193 V HN 0.795 nan 8.190 nan 0.000 0.431 194 N N 2.546 121.255 118.700 0.015 0.000 2.362 194 N HA 0.589 5.330 4.740 0.002 0.000 0.298 194 N C -0.371 175.202 175.510 0.106 0.000 1.048 194 N CA -0.408 52.666 53.050 0.040 0.000 0.858 194 N CB 2.218 40.712 38.487 0.011 0.000 1.218 194 N HN 0.769 nan 8.380 nan 0.000 0.488 195 S N 0.892 116.641 115.700 0.082 0.000 2.621 195 S HA 0.902 5.373 4.470 0.002 0.000 0.302 195 S C -0.077 174.472 174.600 -0.086 0.000 1.093 195 S CA -0.754 57.412 58.200 -0.057 0.000 1.017 195 S CB 1.666 64.928 63.200 0.103 0.000 1.077 195 S HN 0.603 nan 8.310 nan 0.000 0.517 196 M N 0.242 119.729 119.600 -0.189 0.000 2.895 196 M HA 0.755 5.236 4.480 0.002 0.000 0.271 196 M C -2.113 174.063 176.300 -0.207 0.000 1.174 196 M CA -1.018 54.204 55.300 -0.130 0.000 0.816 196 M CB 1.471 34.009 32.600 -0.103 0.000 1.647 196 M HN 0.749 nan 8.290 nan 0.000 0.506 197 V N 0.776 120.543 119.914 -0.245 0.000 2.851 197 V HA 0.948 5.070 4.120 0.002 0.000 0.307 197 V C -1.652 174.295 176.094 -0.245 0.000 1.129 197 V CA 0.052 62.088 62.300 -0.440 0.000 0.932 197 V CB 1.988 33.199 31.823 -1.021 0.000 1.024 197 V HN 1.318 nan 8.190 nan 0.000 0.426 198 A N 5.919 128.618 122.820 -0.203 0.000 2.350 198 A HA 1.012 5.333 4.320 0.002 0.000 0.324 198 A C -1.339 176.220 177.584 -0.042 0.000 1.118 198 A CA -0.453 51.507 52.037 -0.129 0.000 0.783 198 A CB 1.420 20.366 19.000 -0.090 0.000 1.236 198 A HN 1.801 nan 8.150 nan 0.000 0.457 199 Y N -0.047 120.173 120.300 -0.134 0.000 2.571 199 Y HA 0.640 5.191 4.550 0.002 0.000 0.341 199 Y C -0.250 175.623 175.900 -0.044 0.000 1.076 199 Y CA -1.312 56.731 58.100 -0.095 0.000 1.029 199 Y CB 1.194 39.583 38.460 -0.118 0.000 1.308 199 Y HN 0.694 nan 8.280 nan 0.000 0.461 200 K N 3.005 123.484 120.400 0.132 0.000 2.484 200 K HA 0.159 4.480 4.320 0.002 0.000 0.280 200 K C -0.531 176.099 176.600 0.050 0.000 1.013 200 K CA -0.033 56.287 56.287 0.056 0.000 1.029 200 K CB 0.252 32.803 32.500 0.084 0.000 0.902 200 K HN 0.829 nan 8.250 nan 0.000 0.481 201 I N 7.594 128.139 120.570 -0.042 0.000 2.662 201 I HA -0.015 4.156 4.170 0.002 0.000 0.285 201 I C -1.789 174.351 176.117 0.038 0.000 1.161 201 I CA -1.700 59.579 61.300 -0.035 0.000 1.415 201 I CB 0.390 38.356 38.000 -0.056 0.000 1.385 201 I HN 0.521 nan 8.210 nan 0.000 0.552 202 P HA 0.008 nan 4.420 nan 0.000 0.264 202 P C -0.752 176.573 177.300 0.042 0.000 1.183 202 P CA -0.115 63.029 63.100 0.074 0.000 0.763 202 P CB 0.420 32.173 31.700 0.089 0.000 0.807 203 V N 0.429 120.364 119.914 0.036 0.000 2.547 203 V HA 0.650 4.771 4.120 0.002 0.000 0.299 203 V C -0.027 176.080 176.094 0.022 0.000 1.040 203 V CA -0.930 61.385 62.300 0.024 0.000 0.913 203 V CB 1.197 33.032 31.823 0.021 0.000 0.992 203 V HN 0.673 nan 8.190 nan 0.000 0.449 204 N N 0.000 118.710 118.700 0.017 0.000 1.763 204 N HA 0.000 4.741 4.740 0.002 0.000 0.220 204 N CA 0.000 53.059 53.050 0.015 0.000 0.885 204 N CB 0.000 38.495 38.487 0.014 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667